ACCESSION: MSBNK-UFZ-WANA0367237762PH
RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Diphenylphosphate
CH$NAME: Diphenyl phosphate
CH$NAME: diphenyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁O₄P
CH$EXACT_MASS: 250.039495462
CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)
CH$LINK: CAS 838-85-7
CH$LINK: CHEBI 166468
CH$LINK: PUBCHEM CID:13282
CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12722
CH$LINK: COMPTOX DTXSID1048207

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.582 min

MS$FOCUSED_ION: BASE_PEAK 251.0477
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4900022.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-004i-9500000000-00bfa0b5123c83875f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.17
  53.0385 C4H5+ 1 53.0386 -2.28
  65.0386 C5H5+ 1 65.0386 0.02
  77.0387 C6H5+ 1 77.0386 1.37
  94.0415 C6H6O+ 1 94.0413 1.87
  95.0493 C6H7O+ 1 95.0491 2.16
  98.9844 H4O4P+ 1 98.9842 1.91
  101.0153 C4H6OP+ 1 101.0151 2.42
  109.0644 C7H9O+ 1 109.0648 -3.16
  129.0099 C5H6O2P+ 1 129.01 -1.08
  138.9947 C6H4O2P+ 1 138.9943 2.83
  141.0703 C11H9+ 1 141.0699 3.04
  151.0546 C12H7+ 1 151.0542 2.68
  152.0623 C12H8+ 1 152.0621 1.96
  153.0702 C12H9+ 1 153.0699 1.83
  157.0053 C6H6O3P+ 1 157.0049 2.26
  168.0573 C12H8O+ 1 168.057 2.16
  169.0651 C12H9O+ 1 169.0648 2.06
  175.0158 C6H8O4P+ 1 175.0155 2.11
  187.0312 C11H8OP+ 1 187.0307 2.26
  215.0261 C12H8O2P+ 1 215.0256 1.96
  233.0368 C12H10O3P+ 1 233.0362 2.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0228 10251.1 19
  53.0385 1915.8 3
  65.0386 2202.2 4
  77.0387 531645.4 999
  94.0415 9003.6 16
  95.0493 186199.5 349
  98.9844 13736.1 25
  101.0153 2282.6 4
  109.0644 1423 2
  129.0099 1672.8 3
  138.9947 4332.3 8
  141.0703 1495.2 2
  151.0546 13735.7 25
  152.0623 242409.9 455
  153.0702 34325.1 64
  157.0053 10388.7 19
  168.0573 41717.6 78
  169.0651 7739.9 14
  175.0158 66517.6 124
  187.0312 4300.1 8
  215.0261 16113.3 30
  233.0368 10611.7 19
//